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ENAMINE-ZINC03263294

 MMsINC code: MMs01338019
Type: Neutral
Formula: C12H11N5OS
SMILES:   S(CN1N=Nc2c(cccc2)C1=O)c1nccn1C
InChI:   InChI=1/C12H11N5OS/c1-16-7-6-13-12(16)19-8-17-11(18)9-4-2-3-5-10(9)14-15-17/h2-7H,8H2,1H3

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Potential Energy
Epot(MMFF94)=45.0406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.32 g/mol  logS: -3.37593  SlogP: 2.9836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114623  Sterimol/B1: 2.21657  Sterimol/B2: 3.91543  Sterimol/B3: 4.73284
  Sterimol/B4: 5.45024  Sterimol/L: 13.7483 
 
 Surface and Volume Properties
  Accessible surface: 478.009  Positive charged surface: 301.696  Negative charged surface: 176.313  Volume: 243.5
  Hydrophobic surface: 369.284  Hydrophilic surface: 108.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.